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NANOSIN-ZINC00260133

 MMsINC code: MMs02191996
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-20-14-7-5-11(6-8-14)10-17-18-15(19)12-3-2-4-13(16)9-12/h2-10H,1H3,(H,18,19)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.67892  SlogP: 3.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220649  Sterimol/B1: 2.37441  Sterimol/B2: 2.37471  Sterimol/B3: 2.88378
  Sterimol/B4: 6.14446  Sterimol/L: 18.3403 
 
 Surface and Volume Properties
  Accessible surface: 557.643  Positive charged surface: 289.683  Negative charged surface: 267.96  Volume: 280
  Hydrophobic surface: 471.499  Hydrophilic surface: 86.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02191997
NANOSIN-ZINC00260133